(4-pentoxyphenyl) 4-acetyloxybenzoate

C20H22O5 — CID 101317512

IUPAC(4-pentoxyphenyl) 4-acetyloxybenzoate
SMILESCCCCCOc1ccc(OC(=O)c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C20H22O5/c1-3-4-5-14-23-17-10-12-19(13-11-17)25-20(22)16-6-8-18(9-7-16)24-15(2)21/h6-13H,3-5,14H2,1-2H3
InChIKeyUPRXNXZLOOELFH-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.40
Rot. Bonds8

About (4-pentoxyphenyl) 4-acetyloxybenzoate

(4-pentoxyphenyl) 4-acetyloxybenzoate (PubChem CID 101317512) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (4-pentoxyphenyl) 4-acetyloxybenzoate.

Molecular Properties

Compound Name(4-pentoxyphenyl) 4-acetyloxybenzoate
PubChem CID101317512
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(4-pentoxyphenyl) 4-acetyloxybenzoate
SMILESCCCCCOc1ccc(OC(=O)c2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C20H22O5/c1-3-4-5-14-23-17-10-12-19(13-11-17)25-20(22)16-6-8-18(9-7-16)24-15(2)21/h6-13H,3-5,14H2,1-2H3
InChIKeyUPRXNXZLOOELFH-UHFFFAOYSA-N
XLogP4.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate
CID 21133479
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
[4-(4-acetyloxyphenoxy)carbonylphenyl] 4-propoxybenzoate
CID 58981515
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479

Frequently Asked Questions

What is the IUPAC name of (4-pentoxyphenyl) 4-acetyloxybenzoate?
The IUPAC name of (4-pentoxyphenyl) 4-acetyloxybenzoate (CID 101317512) is (4-pentoxyphenyl) 4-acetyloxybenzoate.
What is the SMILES notation for (4-pentoxyphenyl) 4-acetyloxybenzoate?
The canonical SMILES for (4-pentoxyphenyl) 4-acetyloxybenzoate is CCCCCOc1ccc(OC(=O)c2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of (4-pentoxyphenyl) 4-acetyloxybenzoate?
The InChIKey is UPRXNXZLOOELFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-3-4-5-14-23-17-10-12-19(13-11-17)25-20(22)16-6-8-18(9-7-16)24-15(2)21/h6-13H,3-5,14H2,1-2H3.
What are the key properties of (4-pentoxyphenyl) 4-acetyloxybenzoate?
(4-pentoxyphenyl) 4-acetyloxybenzoate has a molecular weight of 342.39 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentoxyphenyl) 4-acetyloxybenzoate is sourced from PubChem (CID 101317512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).